3-ヒドロキシフェニル酢酸

3'-Hydroxyphenylacetic acid

HCID 12122CAS 621-37-4
部分構造検索類似構造を探す

基本情報

標準SMILES
O=C(O)Cc1cccc(O)c1
InChIKey
FVMDYYGIDFPZAX-UHFFFAOYSA-N
分子式
C8H8O3
平均分子量
152.15 g/mol
単同位体質量
152.04734412

概要

3-hydroxyphenylacetic acid is a monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group. It has a role as a human xenobiotic metabolite. It is a monocarboxylic acid and a member of phenols. It is functionally related to an acetic acid. It is a conjugate acid of a 3-hydroxyphenylacetate.

名称と識別子

優先名称
3'-Hydroxyphenylacetic acid
IUPAC
2-(3-hydroxyphenyl)acetic acid
現地名
3-ヒドロキシフェニル酢酸
英語名
3-Hydroxyphenylacetic acid
分子式
C8H8O3
分子量
152.15

名称と別名

3-Hydroxyphenylacetic acid621-37-42-(3-hydroxyphenyl)acetic acid(3-Hydroxyphenyl)acetic acid3-Hydroxybenzeneacetic acid(m-Hydroxyphenyl)acetic acidBenzeneacetic acid, 3-hydroxy-Acetic acid, (m-hydroxyphenyl)-K59Z6Z8REFCHEBI:17445DTXSID90211148NSC-14360
名称をさらに表示
3-ヒドロキシフェニル酢酸(3-ヒドロキシフェニル)酢酸m-ヒドロキシベンゼン酢酸3-ヒドロキシベンゼン酢酸m-ヒドロキシフェニル酢酸2-(3-ヒドロキシフェニル)酢酸3‐ヒドロキシフェニル酢酸3-ヒドロキシフェニル酢酸, 99%NSC 14360Valine Impurity 723-(Carboxymethyl)phenolBetween the hydroxy acid3-HYDROXYPHENOLACETICACID3-Hdroxyphenylacetic acid3-hydroxy-benzeneaceticaci
HMDB004403'-HYDROXYPHENYLACETIC ACIDmeta-hydroxyphenylacetic acidRefChem:502526DTXCID90133639210-684-4M-HYDROXYPHENYLACETIC ACID3-Hydroxyphenylacetate

データベース識別子

CAS
621-37-4
PubChem CID
12122
DTXSID
DTXSID90211148
ChEMBL
CHEMBL190035
ChEBI
CHEBI:17445
UNII
K59Z6Z8REF
EC Number
210-684-4
Nikkaji
J3.004J

物性

構造計算による物性

XLogP
0.9
極性表面積
57.5 Ų
水素結合供与体数
2
水素結合受容体数
3
回転可能結合数
2
重原子数
11

実験および物理化学的性質

LogP0.85
Solubility1000.0 mg/mL
Melting Point129 °C
Physical DescriptionSolid
Collision Cross Section135.74 Ų [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

物理化学的性質

融点
129 · 129-133 °C(lit.)
沸点
234.6 °C · 234.6°C (rough estimate)
比重(密度)
1.2143 · 1.2143 (rough estimate)
屈折率
1.4945 · 1.4945 (estimate)
貯蔵温度
Inert atmosphere,Room Temperature
溶解性
1000 g/リットル · 1000g/リットル

化学的性質

化学的特性White Powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information(3-Hydroxyphenyl)-acetic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk
3
hs_code
29182990
risk_code
36/37/38
hazard_code
Xi
safety_code
26-36
hazard_class
IRRITANT

化学と産業

薬理情報

Metabolism/Metabolites3-hydroxyphenylacetic acid has known human metabolites that include 2-Phenylacetic acid.
Cellular LocationsCytoplasm

応用分野

用途有機合成用試薬。

使用3-Hydroxyphenylacetic Acid (cas# 621-37-4) is a compound useful in organic synthesis.

調製方法

純化方法Crystallise the acid from *C6H6/ligroin or EtOAc/cyclohexane (m 131-132o). [Beilstein 10 H 189, 10 I 82, 10 II 112, 10 III 428, 10 IV 541.]

上流・下流製品情報

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]

補足説明

定義ChEBI: A monocarboxylic acid that is phenylacetic acid in which the hydrogen at position 3 on the benzene ring is replaced by a hydroxy group.

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